neighbor
Syntax
neighbor bin_size neighbor_freq

bin_size
= nonnegative real number 
neighbor_freq
= positive integer
Examples
neighbor 1. 100
neighbor 2. 200
Description
This command sets parameters for updating the neighbor list. In CAC simulatoins, each atom in the atomistic domain and each integration point in the coarsegrained domain maintain neighbor lists. Note that the nonintegration point interpolated atoms in the coarsegrained domain do not maintain neighbor lists because their force/energy etc. are not calculated.
bin_size
, in Angstrom, sets the length of the bin, which adds to the cutoff distance r_\mathrm{c} of the interatomic potential. All atoms within r_\mathrm{c} + bin_size
from an atom/integration point are the neighbors of this atom. Note that each edge length of the processor domain cannot be smaller than 2 \cdot (r_\mathrm{c} + bin_size
).
neighbor_freq
is the frequency with which a check of whether the neighbor list should be updated is conducted. The neighbor lists of all atoms/integration points are updated if, with respect to the nodal/atomic positions recorded at the last check, any node or atom has a displacement larger than half the bin_size
.
Related commands
The initial number of neighboring atoms per atom/integration point is set in the limit command.
Related files
neighbor_init.f90
and update_neighbor.f90
Default
neighbor 1. 200